data_18732 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the protein NP_390345.1 from Bacilus subtilis ; _BMRB_accession_number 18732 _BMRB_flat_file_name bmr18732.str _Entry_type original _Submission_date 2012-09-21 _Accession_date 2012-09-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Proudfoot Andrew . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 525 "13C chemical shifts" 323 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-22 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18733 NB7890A stop_ _Original_release_date 2012-10-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein NP_390345.1 from Bacilus subtilis' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Proudfoot Andrew . . 2 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NP_390345.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NP_390345.1 $NP_390345.1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NP_390345.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NP_390345.1 _Molecular_mass 10333.016 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GEETPLVTARHMSKWEEIAV KEAKKRYPLAQVLFKQKVWD RKRKDEAVKQYHLTLREGSK EFGVFVTISFDPYSQKVNKI AILEEYQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 GLU 3 3 GLU 4 4 THR 5 5 PRO 6 6 LEU 7 7 VAL 8 8 THR 9 9 ALA 10 10 ARG 11 11 HIS 12 12 MET 13 13 SER 14 14 LYS 15 15 TRP 16 16 GLU 17 17 GLU 18 18 ILE 19 19 ALA 20 20 VAL 21 21 LYS 22 22 GLU 23 23 ALA 24 24 LYS 25 25 LYS 26 26 ARG 27 27 TYR 28 28 PRO 29 29 LEU 30 30 ALA 31 31 GLN 32 32 VAL 33 33 LEU 34 34 PHE 35 35 LYS 36 36 GLN 37 37 LYS 38 38 VAL 39 39 TRP 40 40 ASP 41 41 ARG 42 42 LYS 43 43 ARG 44 44 LYS 45 45 ASP 46 46 GLU 47 47 ALA 48 48 VAL 49 49 LYS 50 50 GLN 51 51 TYR 52 52 HIS 53 53 LEU 54 54 THR 55 55 LEU 56 56 ARG 57 57 GLU 58 58 GLY 59 59 SER 60 60 LYS 61 61 GLU 62 62 PHE 63 63 GLY 64 64 VAL 65 65 PHE 66 66 VAL 67 67 THR 68 68 ILE 69 69 SER 70 70 PHE 71 71 ASP 72 72 PRO 73 73 TYR 74 74 SER 75 75 GLN 76 76 LYS 77 77 VAL 78 78 ASN 79 79 LYS 80 80 ILE 81 81 ALA 82 82 ILE 83 83 LEU 84 84 GLU 85 85 GLU 86 86 TYR 87 87 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LYX "Nmr Structure Of The Protein Np_390345.1 From Bacilus Subtilis" 100.00 87 100.00 100.00 2.05e-55 DBJ BAI85984 "hypothetical protein BSNT_08903 [Bacillus subtilis subsp. natto BEST195]" 100.00 125 98.85 98.85 1.12e-54 DBJ BAM52951 "hypothetical protein BEST7613_4020 [Synechocystis sp. PCC 6803]" 100.00 107 98.85 98.85 7.29e-55 DBJ BAM58525 "hypothetical protein BEST7003_2324 [Bacillus subtilis BEST7003]" 100.00 107 98.85 98.85 7.29e-55 DBJ GAK78312 "hypothetical protein BSMD_002080 [Bacillus subtilis Miyagi-4]" 100.00 108 98.85 98.85 5.02e-55 EMBL CAB14396 "putative exported protein [Bacillus subtilis subsp. subtilis str. 168]" 100.00 108 98.85 98.85 5.02e-55 EMBL CCU58980 "YqzG [Bacillus subtilis E1]" 100.00 108 97.70 98.85 1.32e-54 EMBL CEI57685 "hypothetical protein BS49_27040 [Bacillus subtilis]" 100.00 125 98.85 98.85 1.12e-54 EMBL CEJ78107 "hypothetical protein BS34A_27040 [Bacillus sp.]" 100.00 125 98.85 98.85 1.12e-54 EMBL CJS87682 "Uncharacterised protein [Streptococcus pneumoniae]" 100.00 125 98.85 98.85 1.12e-54 GB ADV93209 "hypothetical protein BSn5_02875 [Bacillus subtilis BSn5]" 100.00 107 98.85 98.85 7.29e-55 GB AEP91497 "sporulation protein YqzG [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 100.00 107 98.85 98.85 7.29e-55 GB AFQ58416 "Putative exported protein [Bacillus subtilis QB928]" 100.00 125 98.85 98.85 1.12e-54 GB AGA24194 "Hypothetical protein YqzG [Bacillus subtilis subsp. subtilis str. BSP1]" 100.00 108 98.85 98.85 5.02e-55 GB AGE64116 "hypothetical protein C663_2348 [Bacillus subtilis XF-1]" 100.00 108 97.70 97.70 6.49e-54 REF NP_390345 "hypothetical protein BSU24650 [Bacillus subtilis subsp. subtilis str. 168]" 100.00 108 98.85 98.85 5.02e-55 REF WP_003246051 "MULTISPECIES: hypothetical protein [Bacillus]" 100.00 108 98.85 98.85 5.02e-55 REF WP_015384086 "hypothetical protein [Bacillus subtilis]" 100.00 108 97.70 97.70 6.49e-54 REF WP_017696198 "hypothetical protein [Bacillus subtilis]" 100.00 107 98.85 98.85 7.45e-55 REF WP_021480018 "MULTISPECIES: hypothetical protein [Bacillus]" 100.00 108 97.70 98.85 1.32e-54 SP O32019 "RecName: Full=Uncharacterized protein YqzG; Flags: Precursor" 100.00 108 98.85 98.85 5.02e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NP_390345.1 Firmicutes 1423 Bacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $NP_390345.1 'recombinant technology' . Escherichia coli . pSpeedET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NP_390345.1 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' 'calcium chloride' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Opalp _Saveframe_category software _Name Opalp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_APSY_4D-HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.220 . M pH 6.5 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 'APSY 4D-HACANH' 'APSY 5D-CBCACONH' 'APSY 5D-HACACONH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NP_390345.1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA3 H 3.952 0.025 1 2 1 1 GLY CA C 40.894 0.156 1 3 2 2 GLU H H 8.700 0.025 1 4 2 2 GLU CA C 53.965 0.156 1 5 2 2 GLU CB C 27.978 0.156 1 6 2 2 GLU N N 120.598 0.091 1 7 3 3 GLU H H 8.087 0.025 1 8 3 3 GLU HA H 4.198 0.025 1 9 3 3 GLU HB2 H 2.150 0.025 1 10 3 3 GLU HB3 H 2.150 0.025 1 11 3 3 GLU CA C 60.035 0.156 1 12 3 3 GLU CB C 30.268 0.156 1 13 3 3 GLU N N 120.984 0.091 1 14 4 4 THR H H 8.243 0.025 1 15 4 4 THR HA H 4.665 0.025 1 16 4 4 THR HB H 4.219 0.025 1 17 4 4 THR HG2 H 1.305 0.025 1 18 4 4 THR CA C 57.307 0.156 1 19 4 4 THR CB C 67.215 0.156 1 20 4 4 THR CG2 C 19.062 0.156 1 21 4 4 THR N N 117.936 0.091 1 22 5 5 PRO HG2 H 2.047 0.025 1 23 5 5 PRO HG3 H 2.047 0.025 1 24 5 5 PRO HD2 H 3.901 0.025 1 25 5 5 PRO HD3 H 3.776 0.025 1 26 5 5 PRO CA C 60.740 0.156 1 27 5 5 PRO CB C 29.700 0.156 1 28 5 5 PRO CG C 24.964 0.156 1 29 5 5 PRO CD C 48.560 0.156 1 30 6 6 LEU H H 8.233 0.025 1 31 6 6 LEU HA H 4.381 0.025 1 32 6 6 LEU HB2 H 1.691 0.025 1 33 6 6 LEU HB3 H 1.641 0.025 1 34 6 6 LEU HG H 1.684 0.025 1 35 6 6 LEU HD1 H 0.930 0.025 1 36 6 6 LEU HD2 H 0.975 0.025 1 37 6 6 LEU CA C 53.015 0.156 1 38 6 6 LEU CB C 40.054 0.156 1 39 6 6 LEU CG C 24.735 0.156 1 40 6 6 LEU CD1 C 21.439 0.156 1 41 6 6 LEU CD2 C 22.518 0.156 1 42 6 6 LEU N N 122.097 0.091 1 43 8 8 THR H H 8.079 0.025 1 44 8 8 THR HA H 4.348 0.025 1 45 8 8 THR HB H 4.248 0.025 1 46 8 8 THR HG2 H 1.253 0.025 1 47 8 8 THR CA C 59.340 0.156 1 48 8 8 THR CB C 67.234 0.156 1 49 8 8 THR CG2 C 19.303 0.156 1 50 8 8 THR N N 116.987 0.091 1 51 9 9 ALA H H 8.164 0.025 1 52 9 9 ALA HA H 4.374 0.025 1 53 9 9 ALA HB H 1.427 0.025 1 54 9 9 ALA CA C 50.009 0.156 1 55 9 9 ALA CB C 16.807 0.156 1 56 9 9 ALA N N 125.944 0.091 1 57 10 10 ARG H H 8.149 0.025 1 58 10 10 ARG HA H 4.323 0.025 1 59 10 10 ARG HB2 H 1.844 0.025 1 60 10 10 ARG HB3 H 1.776 0.025 1 61 10 10 ARG HG2 H 1.623 0.025 1 62 10 10 ARG HG3 H 1.623 0.025 1 63 10 10 ARG HD2 H 3.233 0.025 1 64 10 10 ARG HD3 H 3.233 0.025 1 65 10 10 ARG CA C 53.532 0.156 1 66 10 10 ARG CB C 28.492 0.156 1 67 10 10 ARG CG C 24.782 0.156 1 68 10 10 ARG CD C 41.056 0.156 1 69 10 10 ARG N N 119.637 0.091 1 70 11 11 HIS H H 8.436 0.025 1 71 11 11 HIS HA H 4.717 0.025 1 72 11 11 HIS HB2 H 3.284 0.025 1 73 11 11 HIS HB3 H 3.206 0.025 1 74 11 11 HIS HD2 H 7.296 0.025 1 75 11 11 HIS HE1 H 7.179 0.025 1 76 11 11 HIS CA C 52.790 0.156 1 77 11 11 HIS CB C 27.033 0.156 1 78 11 11 HIS CD2 C 117.770 0.156 1 79 11 11 HIS CE1 C 130.758 0.156 1 80 11 11 HIS N N 119.667 0.091 1 81 12 12 MET H H 8.402 0.025 1 82 12 12 MET HA H 4.543 0.025 1 83 12 12 MET HB2 H 2.583 0.025 1 84 12 12 MET HB3 H 2.512 0.025 1 85 12 12 MET HG2 H 2.062 0.025 1 86 12 12 MET HG3 H 2.043 0.025 1 87 12 12 MET HE H 2.077 0.025 1 88 12 12 MET CA C 53.058 0.156 1 89 12 12 MET CB C 29.647 0.156 1 90 12 12 MET CG C 32.070 0.156 1 91 12 12 MET CE C 14.640 0.156 1 92 12 12 MET N N 122.280 0.091 1 93 13 13 SER H H 8.672 0.025 1 94 13 13 SER HA H 4.515 0.025 1 95 13 13 SER HB2 H 4.181 0.025 1 96 13 13 SER HB3 H 4.012 0.025 1 97 13 13 SER CA C 55.083 0.156 1 98 13 13 SER CB C 62.243 0.156 1 99 13 13 SER N N 118.363 0.091 1 100 14 14 LYS H H 8.550 0.025 1 101 14 14 LYS HA H 3.926 0.025 1 102 14 14 LYS HB2 H 1.529 0.025 1 103 14 14 LYS HB3 H 1.066 0.025 1 104 14 14 LYS HG2 H 0.439 0.025 1 105 14 14 LYS HG3 H 0.564 0.025 1 106 14 14 LYS HD2 H 1.192 0.025 1 107 14 14 LYS HD3 H 1.192 0.025 1 108 14 14 LYS HE2 H 2.296 0.025 1 109 14 14 LYS HE3 H 2.364 0.025 1 110 14 14 LYS CA C 55.880 0.156 1 111 14 14 LYS CB C 29.495 0.156 1 112 14 14 LYS CG C 21.039 0.156 1 113 14 14 LYS CD C 26.346 0.156 1 114 14 14 LYS CE C 39.329 0.156 1 115 14 14 LYS N N 123.039 0.091 1 116 15 15 TRP H H 6.944 0.025 1 117 15 15 TRP HA H 4.379 0.025 1 118 15 15 TRP HB2 H 3.384 0.025 1 119 15 15 TRP HD1 H 7.386 0.025 1 120 15 15 TRP HE1 H 9.925 0.025 1 121 15 15 TRP HE3 H 7.257 0.025 1 122 15 15 TRP HZ2 H 6.768 0.025 1 123 15 15 TRP HZ3 H 6.636 0.025 1 124 15 15 TRP HH2 H 6.605 0.025 1 125 15 15 TRP CA C 55.569 0.156 1 126 15 15 TRP CB C 27.426 0.156 1 127 15 15 TRP CD1 C 124.539 0.156 1 128 15 15 TRP CE3 C 117.034 0.156 1 129 15 15 TRP CZ2 C 112.367 0.156 1 130 15 15 TRP CZ3 C 118.638 0.156 1 131 15 15 TRP CH2 C 121.958 0.156 1 132 15 15 TRP N N 118.585 0.091 1 133 15 15 TRP NE1 N 128.712 0.091 1 134 16 16 GLU H H 7.529 0.025 1 135 16 16 GLU HA H 2.976 0.025 1 136 16 16 GLU HB2 H 2.077 0.025 1 137 16 16 GLU HB3 H 1.907 0.025 1 138 16 16 GLU HG2 H 2.067 0.025 1 139 16 16 GLU HG3 H 2.034 0.025 1 140 16 16 GLU CA C 56.540 0.156 1 141 16 16 GLU CB C 27.787 0.156 1 142 16 16 GLU CG C 34.692 0.156 1 143 16 16 GLU N N 119.418 0.091 1 144 17 17 GLU H H 7.762 0.025 1 145 17 17 GLU HA H 3.910 0.025 1 146 17 17 GLU HB2 H 2.030 0.025 1 147 17 17 GLU HB3 H 2.030 0.025 1 148 17 17 GLU HG2 H 2.157 0.025 1 149 17 17 GLU HG3 H 2.278 0.025 1 150 17 17 GLU CA C 56.898 0.156 1 151 17 17 GLU CB C 26.853 0.156 1 152 17 17 GLU CG C 34.072 0.156 1 153 17 17 GLU N N 117.377 0.091 1 154 18 18 ILE H H 7.677 0.025 1 155 18 18 ILE HA H 3.668 0.025 1 156 18 18 ILE HB H 2.069 0.025 1 157 18 18 ILE HG12 H 1.737 0.025 1 158 18 18 ILE HG13 H 1.149 0.025 1 159 18 18 ILE HG2 H 1.054 0.025 1 160 18 18 ILE HD1 H 0.723 0.025 1 161 18 18 ILE CA C 62.745 0.156 1 162 18 18 ILE CB C 35.663 0.156 1 163 18 18 ILE CG1 C 27.081 0.156 1 164 18 18 ILE CG2 C 15.292 0.156 1 165 18 18 ILE CD1 C 11.237 0.156 1 166 18 18 ILE N N 119.807 0.091 1 167 19 19 ALA H H 7.929 0.025 1 168 19 19 ALA HA H 3.955 0.025 1 169 19 19 ALA HB H 1.225 0.025 1 170 19 19 ALA CA C 53.443 0.156 1 171 19 19 ALA CB C 15.274 0.156 1 172 19 19 ALA N N 121.744 0.091 1 173 20 20 VAL H H 8.043 0.025 1 174 20 20 VAL HA H 3.399 0.025 1 175 20 20 VAL HB H 2.113 0.025 1 176 20 20 VAL HG1 H 0.981 0.025 1 177 20 20 VAL HG2 H 0.936 0.025 1 178 20 20 VAL CA C 64.329 0.156 1 179 20 20 VAL CB C 29.404 0.156 1 180 20 20 VAL CG1 C 20.985 0.156 1 181 20 20 VAL CG2 C 19.057 0.156 1 182 20 20 VAL N N 115.918 0.091 1 183 21 21 LYS H H 8.392 0.025 1 184 21 21 LYS HA H 3.921 0.025 1 185 21 21 LYS HB2 H 1.875 0.025 1 186 21 21 LYS HB3 H 1.875 0.025 1 187 21 21 LYS HG2 H 1.654 0.025 1 188 21 21 LYS HG3 H 1.423 0.025 1 189 21 21 LYS HD2 H 1.684 0.025 1 190 21 21 LYS HD3 H 1.684 0.025 1 191 21 21 LYS HE2 H 2.972 0.025 1 192 21 21 LYS HE3 H 2.972 0.025 1 193 21 21 LYS CA C 57.442 0.156 1 194 21 21 LYS CB C 33.512 0.156 1 195 21 21 LYS CG C 23.367 0.156 1 196 21 21 LYS CD C 26.979 0.156 1 197 21 21 LYS CE C 39.631 0.156 1 198 21 21 LYS N N 119.785 0.091 1 199 22 22 GLU H H 8.541 0.025 1 200 22 22 GLU HA H 4.069 0.025 1 201 22 22 GLU HB2 H 2.097 0.025 1 202 22 22 GLU HB3 H 2.097 0.025 1 203 22 22 GLU HG2 H 2.511 0.025 1 204 22 22 GLU HG3 H 2.284 0.025 1 205 22 22 GLU CA C 56.261 0.156 1 206 22 22 GLU CB C 26.096 0.156 1 207 22 22 GLU CG C 33.594 0.156 1 208 22 22 GLU N N 118.955 0.091 1 209 23 23 ALA H H 8.143 0.025 1 210 23 23 ALA HA H 4.101 0.025 1 211 23 23 ALA HB H 1.454 0.025 1 212 23 23 ALA CA C 53.226 0.156 1 213 23 23 ALA CB C 15.509 0.156 1 214 23 23 ALA N N 122.253 0.091 1 215 24 24 LYS H H 8.346 0.025 1 216 24 24 LYS HA H 4.019 0.025 1 217 24 24 LYS HB2 H 1.892 0.025 1 218 24 24 LYS HB3 H 1.916 0.025 1 219 24 24 LYS HG2 H 1.496 0.025 1 220 24 24 LYS HG3 H 1.684 0.025 1 221 24 24 LYS HD2 H 1.691 0.025 1 222 24 24 LYS HD3 H 1.796 0.025 1 223 24 24 LYS HE2 H 3.073 0.025 1 224 24 24 LYS HE3 H 3.073 0.025 1 225 24 24 LYS CA C 55.745 0.156 1 226 24 24 LYS CB C 29.185 0.156 1 227 24 24 LYS CG C 22.790 0.156 1 228 24 24 LYS CD C 26.177 0.156 1 229 24 24 LYS CE C 39.483 0.156 1 230 24 24 LYS N N 116.889 0.091 1 231 25 25 LYS H H 7.579 0.025 1 232 25 25 LYS HA H 4.023 0.025 1 233 25 25 LYS HB2 H 1.932 0.025 1 234 25 25 LYS HB3 H 1.932 0.025 1 235 25 25 LYS HG2 H 1.664 0.025 1 236 25 25 LYS HG3 H 1.429 0.025 1 237 25 25 LYS HD2 H 1.732 0.025 1 238 25 25 LYS HD3 H 1.732 0.025 1 239 25 25 LYS HE2 H 2.920 0.025 1 240 25 25 LYS HE3 H 2.920 0.025 1 241 25 25 LYS CA C 56.340 0.156 1 242 25 25 LYS CB C 30.202 0.156 1 243 25 25 LYS CG C 22.848 0.156 1 244 25 25 LYS CD C 27.273 0.156 1 245 25 25 LYS CE C 39.578 0.156 1 246 25 25 LYS N N 117.772 0.091 1 247 26 26 ARG H H 7.208 0.025 1 248 26 26 ARG HA H 4.057 0.025 1 249 26 26 ARG HB2 H 1.675 0.025 1 250 26 26 ARG HB3 H 1.573 0.025 1 251 26 26 ARG HG2 H 1.279 0.025 1 252 26 26 ARG HG3 H 1.162 0.025 1 253 26 26 ARG HD2 H 3.117 0.025 1 254 26 26 ARG HD3 H 3.117 0.025 1 255 26 26 ARG CA C 53.991 0.156 1 256 26 26 ARG CB C 28.034 0.156 1 257 26 26 ARG CG C 24.919 0.156 1 258 26 26 ARG CD C 40.184 0.156 1 259 26 26 ARG N N 117.176 0.091 1 260 27 27 TYR H H 7.991 0.025 1 261 27 27 TYR HA H 5.082 0.025 1 262 27 27 TYR HB2 H 3.048 0.025 1 263 27 27 TYR HB3 H 2.899 0.025 1 264 27 27 TYR HD1 H 7.307 0.025 1 265 27 27 TYR HD2 H 7.307 0.025 1 266 27 27 TYR HE1 H 6.681 0.025 1 267 27 27 TYR HE2 H 6.681 0.025 1 268 27 27 TYR CA C 52.558 0.156 1 269 27 27 TYR CB C 35.987 0.156 1 270 27 27 TYR CD1 C 131.870 0.156 1 271 27 27 TYR CD2 C 131.874 0.156 1 272 27 27 TYR CE1 C 115.610 0.156 1 273 27 27 TYR CE2 C 115.613 0.156 1 274 27 27 TYR N N 117.344 0.091 1 275 28 28 PRO HA H 4.749 0.025 1 276 28 28 PRO HB2 H 2.444 0.025 1 277 28 28 PRO HB3 H 1.992 0.025 1 278 28 28 PRO HG2 H 2.055 0.025 1 279 28 28 PRO HG3 H 1.959 0.025 1 280 28 28 PRO HD2 H 3.660 0.025 1 281 28 28 PRO HD3 H 3.321 0.025 1 282 28 28 PRO CA C 62.393 0.156 1 283 28 28 PRO CB C 29.855 0.156 1 284 28 28 PRO CG C 24.908 0.156 1 285 28 28 PRO CD C 47.782 0.156 1 286 29 29 LEU H H 8.824 0.025 1 287 29 29 LEU HA H 4.589 0.025 1 288 29 29 LEU HB2 H 1.847 0.025 1 289 29 29 LEU HB3 H 1.774 0.025 1 290 29 29 LEU HG H 1.680 0.025 1 291 29 29 LEU HD1 H 0.922 0.025 1 292 29 29 LEU HD2 H 0.996 0.025 1 293 29 29 LEU CA C 51.574 0.156 1 294 29 29 LEU CB C 38.890 0.156 1 295 29 29 LEU CG C 24.946 0.156 1 296 29 29 LEU CD1 C 20.123 0.156 1 297 29 29 LEU CD2 C 22.882 0.156 1 298 29 29 LEU N N 117.758 0.091 1 299 30 30 ALA H H 7.829 0.025 1 300 30 30 ALA HA H 4.851 0.025 1 301 30 30 ALA HB H 1.492 0.025 1 302 30 30 ALA CA C 48.855 0.156 1 303 30 30 ALA CB C 19.668 0.156 1 304 30 30 ALA N N 122.493 0.091 1 305 31 31 GLN H H 8.835 0.025 1 306 31 31 GLN HA H 4.639 0.025 1 307 31 31 GLN HB2 H 1.985 0.025 1 308 31 31 GLN HB3 H 1.924 0.025 1 309 31 31 GLN HG2 H 2.388 0.025 1 310 31 31 GLN HG3 H 2.329 0.025 1 311 31 31 GLN HE21 H 6.815 0.025 1 312 31 31 GLN HE22 H 7.437 0.025 1 313 31 31 GLN CA C 51.271 0.156 1 314 31 31 GLN CB C 28.843 0.156 1 315 31 31 GLN CG C 31.290 0.156 1 316 31 31 GLN N N 118.936 0.091 1 317 31 31 GLN NE2 N 111.799 0.091 1 318 32 32 VAL H H 8.785 0.025 1 319 32 32 VAL HA H 4.665 0.025 1 320 32 32 VAL HB H 2.062 0.025 1 321 32 32 VAL HG1 H 0.867 0.025 1 322 32 32 VAL HG2 H 0.769 0.025 1 323 32 32 VAL CA C 60.265 0.156 1 324 32 32 VAL CB C 28.878 0.156 1 325 32 32 VAL CG1 C 18.786 0.156 1 326 32 32 VAL CG2 C 19.504 0.156 1 327 32 32 VAL N N 123.815 0.091 1 328 33 33 LEU H H 9.037 0.025 1 329 33 33 LEU HA H 4.242 0.025 1 330 33 33 LEU HB2 H 1.136 0.025 1 331 33 33 LEU HB3 H 1.310 0.025 1 332 33 33 LEU HG H 1.312 0.025 1 333 33 33 LEU HD1 H 0.633 0.025 1 334 33 33 LEU HD2 H 0.716 0.025 1 335 33 33 LEU CA C 53.383 0.156 1 336 33 33 LEU CB C 41.123 0.156 1 337 33 33 LEU CG C 24.289 0.156 1 338 33 33 LEU CD1 C 20.243 0.156 1 339 33 33 LEU CD2 C 23.039 0.156 1 340 33 33 LEU N N 128.709 0.091 1 341 34 34 PHE H H 7.405 0.025 1 342 34 34 PHE HA H 3.906 0.025 1 343 34 34 PHE HB2 H 2.904 0.025 1 344 34 34 PHE HB3 H 3.097 0.025 1 345 34 34 PHE HD1 H 7.229 0.025 1 346 34 34 PHE HD2 H 7.229 0.025 1 347 34 34 PHE HE1 H 7.340 0.025 1 348 34 34 PHE HE2 H 7.340 0.025 1 349 34 34 PHE HZ H 7.331 0.025 1 350 34 34 PHE CA C 53.915 0.156 1 351 34 34 PHE CB C 40.653 0.156 1 352 34 34 PHE CD1 C 129.810 0.156 1 353 34 34 PHE CD2 C 129.810 0.156 1 354 34 34 PHE CE1 C 128.950 0.156 1 355 34 34 PHE CE2 C 128.950 0.156 1 356 34 34 PHE CZ C 127.633 0.156 1 357 34 34 PHE N N 114.779 0.091 1 358 35 35 LYS H H 8.247 0.025 1 359 35 35 LYS HA H 5.238 0.025 1 360 35 35 LYS HB2 H 1.629 0.025 1 361 35 35 LYS HB3 H 1.629 0.025 1 362 35 35 LYS HG2 H 1.472 0.025 1 363 35 35 LYS HG3 H 1.472 0.025 1 364 35 35 LYS CA C 52.297 0.156 1 365 35 35 LYS CB C 32.998 0.156 1 366 35 35 LYS CG C 27.270 0.156 1 367 35 35 LYS N N 120.077 0.091 1 368 36 36 GLN H H 8.691 0.025 1 369 36 36 GLN HA H 5.236 0.025 1 370 36 36 GLN HB3 H 2.161 0.025 1 371 36 36 GLN HG2 H 2.396 0.025 1 372 36 36 GLN HG3 H 2.396 0.025 1 373 36 36 GLN CA C 52.197 0.156 1 374 36 36 GLN CB C 30.609 0.156 1 375 36 36 GLN CG C 31.165 0.156 1 376 36 36 GLN N N 119.491 0.091 1 377 37 37 LYS H H 9.218 0.025 1 378 37 37 LYS HA H 4.795 0.025 1 379 37 37 LYS HB2 H 2.392 0.025 1 380 37 37 LYS HB3 H 2.160 0.025 1 381 37 37 LYS CA C 54.661 0.156 1 382 37 37 LYS CB C 31.273 0.156 1 383 37 37 LYS CG C 22.329 0.156 1 384 37 37 LYS CE C 39.160 0.156 1 385 37 37 LYS N N 128.471 0.091 1 386 38 38 VAL H H 8.886 0.025 1 387 38 38 VAL HA H 4.337 0.025 1 388 38 38 VAL HB H 1.935 0.025 1 389 38 38 VAL HG2 H 1.006 0.025 1 390 38 38 VAL CA C 60.252 0.156 1 391 38 38 VAL CB C 30.720 0.156 1 392 38 38 VAL CG1 C 18.729 0.156 1 393 38 38 VAL CG2 C 19.706 0.156 1 394 38 38 VAL N N 125.112 0.091 1 395 39 39 TRP H H 8.012 0.025 1 396 39 39 TRP HA H 4.849 0.025 1 397 39 39 TRP HB2 H 3.206 0.025 1 398 39 39 TRP HB3 H 3.322 0.025 1 399 39 39 TRP HD1 H 7.075 0.025 1 400 39 39 TRP HE1 H 9.922 0.025 1 401 39 39 TRP HE3 H 7.378 0.025 1 402 39 39 TRP HZ2 H 7.273 0.025 1 403 39 39 TRP HZ3 H 6.847 0.025 1 404 39 39 TRP HH2 H 6.997 0.025 1 405 39 39 TRP CA C 54.206 0.156 1 406 39 39 TRP CB C 30.461 0.156 1 407 39 39 TRP CD1 C 125.200 0.156 1 408 39 39 TRP CE3 C 118.865 0.156 1 409 39 39 TRP CZ2 C 112.208 0.156 1 410 39 39 TRP CZ3 C 118.938 0.156 1 411 39 39 TRP CH2 C 121.750 0.156 1 412 39 39 TRP N N 123.085 0.091 1 413 39 39 TRP NE1 N 129.411 0.091 1 414 40 40 ASP H H 7.986 0.025 1 415 40 40 ASP HA H 5.128 0.025 1 416 40 40 ASP HB2 H 2.415 0.025 1 417 40 40 ASP HB3 H 2.862 0.025 1 418 40 40 ASP CA C 51.105 0.156 1 419 40 40 ASP CB C 41.077 0.156 1 420 40 40 ASP N N 123.000 0.091 1 421 41 41 ARG H H 8.894 0.025 1 422 41 41 ARG HA H 4.548 0.025 1 423 41 41 ARG HB2 H 1.616 0.025 1 424 41 41 ARG HB3 H 1.355 0.025 1 425 41 41 ARG HG2 H 1.355 0.025 1 426 41 41 ARG HG3 H 1.355 0.025 1 427 41 41 ARG HD2 H 2.722 0.025 1 428 41 41 ARG HD3 H 2.917 0.025 1 429 41 41 ARG CA C 52.623 0.156 1 430 41 41 ARG CB C 31.417 0.156 1 431 41 41 ARG CG C 24.721 0.156 1 432 41 41 ARG CD C 40.886 0.156 1 433 41 41 ARG N N 123.259 0.091 1 434 42 42 LYS H H 8.673 0.025 1 435 42 42 LYS HA H 4.688 0.025 1 436 42 42 LYS HB2 H 1.834 0.025 1 437 42 42 LYS HB3 H 1.750 0.025 1 438 42 42 LYS HG2 H 1.352 0.025 1 439 42 42 LYS HG3 H 1.352 0.025 1 440 42 42 LYS HD2 H 1.356 0.025 1 441 42 42 LYS HD3 H 1.356 0.025 1 442 42 42 LYS HE2 H 2.965 0.025 1 443 42 42 LYS HE3 H 2.965 0.025 1 444 42 42 LYS CA C 53.773 0.156 1 445 42 42 LYS CB C 31.787 0.156 1 446 42 42 LYS CG C 22.410 0.156 1 447 42 42 LYS CD C 24.690 0.156 1 448 42 42 LYS CE C 39.738 0.156 1 449 42 42 LYS N N 124.798 0.091 1 450 43 43 ARG H H 8.382 0.025 1 451 43 43 ARG HA H 4.649 0.025 1 452 43 43 ARG HB2 H 1.878 0.025 1 453 43 43 ARG HB3 H 2.077 0.025 1 454 43 43 ARG HG2 H 1.611 0.025 1 455 43 43 ARG HG3 H 1.611 0.025 1 456 43 43 ARG HD2 H 3.218 0.025 1 457 43 43 ARG HD3 H 3.218 0.025 1 458 43 43 ARG CA C 52.179 0.156 1 459 43 43 ARG CB C 30.149 0.156 1 460 43 43 ARG CG C 25.030 0.156 1 461 43 43 ARG CD C 41.039 0.156 1 462 43 43 ARG N N 124.461 0.091 1 463 44 44 LYS H H 8.605 0.025 1 464 44 44 LYS HA H 4.023 0.025 1 465 44 44 LYS HB2 H 1.898 0.025 1 466 44 44 LYS HB3 H 2.041 0.025 1 467 44 44 LYS HD2 H 1.533 0.025 1 468 44 44 LYS HD3 H 1.533 0.025 1 469 44 44 LYS CA C 56.636 0.156 1 470 44 44 LYS CB C 30.112 0.156 1 471 44 44 LYS CG C 22.456 0.156 1 472 44 44 LYS N N 121.297 0.091 1 473 45 45 ASP H H 8.478 0.025 1 474 45 45 ASP HA H 4.750 0.025 1 475 45 45 ASP HB2 H 2.813 0.025 1 476 45 45 ASP HB3 H 2.852 0.025 1 477 45 45 ASP CA C 51.100 0.156 1 478 45 45 ASP CB C 38.693 0.156 1 479 45 45 ASP N N 115.145 0.091 1 480 46 46 GLU H H 7.501 0.025 1 481 46 46 GLU HA H 4.467 0.025 1 482 46 46 GLU HB2 H 1.900 0.025 1 483 46 46 GLU HB3 H 1.900 0.025 1 484 46 46 GLU HG2 H 2.079 0.025 1 485 46 46 GLU HG3 H 2.079 0.025 1 486 46 46 GLU CA C 53.722 0.156 1 487 46 46 GLU CB C 30.070 0.156 1 488 46 46 GLU CG C 33.536 0.156 1 489 46 46 GLU N N 118.274 0.091 1 490 47 47 ALA H H 8.531 0.025 1 491 47 47 ALA HA H 4.694 0.025 1 492 47 47 ALA HB H 0.457 0.025 1 493 47 47 ALA CA C 48.108 0.156 1 494 47 47 ALA CB C 18.842 0.156 1 495 47 47 ALA N N 127.506 0.091 1 496 48 48 VAL H H 8.313 0.025 1 497 48 48 VAL HA H 5.345 0.025 1 498 48 48 VAL HB H 1.898 0.025 1 499 48 48 VAL HG1 H 0.872 0.025 1 500 48 48 VAL HG2 H 0.872 0.025 1 501 48 48 VAL CA C 57.625 0.156 1 502 48 48 VAL CB C 33.496 0.156 1 503 48 48 VAL CG1 C 18.829 0.156 1 504 48 48 VAL CG2 C 18.829 0.156 1 505 48 48 VAL N N 118.088 0.091 1 506 49 49 LYS H H 8.985 0.025 1 507 49 49 LYS HA H 5.357 0.025 1 508 49 49 LYS HG2 H 1.564 0.025 1 509 49 49 LYS HD2 H 1.306 0.025 1 510 49 49 LYS HD3 H 1.306 0.025 1 511 49 49 LYS HE2 H 2.566 0.025 1 512 49 49 LYS CA C 52.039 0.156 1 513 49 49 LYS CG C 23.625 0.156 1 514 49 49 LYS CD C 27.625 0.156 1 515 49 49 LYS CE C 40.010 0.156 1 516 49 49 LYS N N 124.725 0.091 1 517 50 50 GLN H H 8.254 0.025 1 518 50 50 GLN HA H 4.986 0.025 1 519 50 50 GLN HB2 H 1.298 0.025 1 520 50 50 GLN HB3 H 1.556 0.025 1 521 50 50 GLN HG2 H 1.743 0.025 1 522 50 50 GLN HG3 H 1.661 0.025 1 523 50 50 GLN HE21 H 6.629 0.025 1 524 50 50 GLN HE22 H 6.329 0.025 1 525 50 50 GLN CA C 52.113 0.156 1 526 50 50 GLN CB C 23.684 0.156 1 527 50 50 GLN CG C 35.673 0.156 1 528 50 50 GLN N N 121.028 0.091 1 529 50 50 GLN NE2 N 108.299 0.091 1 530 51 51 TYR H H 9.398 0.025 1 531 51 51 TYR HA H 5.218 0.025 1 532 51 51 TYR HB2 H 2.776 0.025 1 533 51 51 TYR HB3 H 2.593 0.025 1 534 51 51 TYR HD1 H 6.855 0.025 1 535 51 51 TYR HD2 H 6.855 0.025 1 536 51 51 TYR HE1 H 6.763 0.025 1 537 51 51 TYR HE2 H 6.763 0.025 1 538 51 51 TYR CA C 54.550 0.156 1 539 51 51 TYR CB C 40.280 0.156 1 540 51 51 TYR CD1 C 129.788 0.156 1 541 51 51 TYR CD2 C 129.790 0.156 1 542 51 51 TYR CE1 C 115.469 0.156 1 543 51 51 TYR CE2 C 115.470 0.156 1 544 51 51 TYR N N 124.549 0.091 1 545 52 52 HIS H H 9.640 0.025 1 546 52 52 HIS HA H 5.219 0.025 1 547 52 52 HIS HB2 H 3.040 0.025 1 548 52 52 HIS HB3 H 2.743 0.025 1 549 52 52 HIS HD1 H 9.046 0.025 1 550 52 52 HIS HE1 H 8.333 0.025 1 551 52 52 HIS CA C 51.708 0.156 1 552 52 52 HIS CB C 28.907 0.156 1 553 52 52 HIS CE1 C 134.086 0.156 1 554 52 52 HIS N N 121.301 0.091 1 555 52 52 HIS ND1 N 199.745 0.091 1 556 53 53 LEU H H 9.057 0.025 1 557 53 53 LEU HA H 5.208 0.025 1 558 53 53 LEU HB2 H 1.425 0.025 1 559 53 53 LEU HB3 H 1.342 0.025 1 560 53 53 LEU HG H 1.624 0.025 1 561 53 53 LEU HD1 H 0.775 0.025 1 562 53 53 LEU HD2 H 0.781 0.025 1 563 53 53 LEU CA C 50.887 0.156 1 564 53 53 LEU CB C 42.084 0.156 1 565 53 53 LEU CG C 25.982 0.156 1 566 53 53 LEU CD1 C 19.347 0.156 1 567 53 53 LEU CD2 C 23.158 0.156 1 568 53 53 LEU N N 127.743 0.091 1 569 54 54 THR H H 8.443 0.025 1 570 54 54 THR HA H 4.600 0.025 1 571 54 54 THR HB H 3.912 0.025 1 572 54 54 THR HG2 H 1.178 0.025 1 573 54 54 THR CA C 59.774 0.156 1 574 54 54 THR CB C 67.153 0.156 1 575 54 54 THR CG2 C 19.626 0.156 1 576 54 54 THR N N 117.996 0.091 1 577 55 55 LEU H H 9.064 0.025 1 578 55 55 LEU HA H 5.074 0.025 1 579 55 55 LEU HB2 H 0.123 0.025 1 580 55 55 LEU HB3 H 0.745 0.025 1 581 55 55 LEU HG H 1.191 0.025 1 582 55 55 LEU HD1 H 0.370 0.025 1 583 55 55 LEU HD2 H 0.503 0.025 1 584 55 55 LEU CA C 50.769 0.156 1 585 55 55 LEU CB C 42.090 0.156 1 586 55 55 LEU CG C 26.196 0.156 1 587 55 55 LEU CD1 C 24.112 0.156 1 588 55 55 LEU CD2 C 24.137 0.156 1 589 55 55 LEU N N 129.329 0.091 1 590 56 56 ARG H H 8.542 0.025 1 591 56 56 ARG HA H 5.357 0.025 1 592 56 56 ARG HB2 H 1.559 0.025 1 593 56 56 ARG HB3 H 1.559 0.025 1 594 56 56 ARG HG2 H 1.462 0.025 1 595 56 56 ARG HG3 H 1.462 0.025 1 596 56 56 ARG HD2 H 3.176 0.025 1 597 56 56 ARG HD3 H 3.176 0.025 1 598 56 56 ARG CA C 51.875 0.156 1 599 56 56 ARG CB C 31.945 0.156 1 600 56 56 ARG CG C 24.899 0.156 1 601 56 56 ARG CD C 41.394 0.156 1 602 56 56 ARG N N 117.231 0.091 1 603 57 57 GLU H H 9.080 0.025 1 604 57 57 GLU HA H 4.691 0.025 1 605 57 57 GLU HB2 H 2.202 0.025 1 606 57 57 GLU HB3 H 1.971 0.025 1 607 57 57 GLU HG2 H 2.132 0.025 1 608 57 57 GLU HG3 H 2.209 0.025 1 609 57 57 GLU CA C 52.864 0.156 1 610 57 57 GLU CB C 29.942 0.156 1 611 57 57 GLU CG C 33.526 0.156 1 612 57 57 GLU N N 128.411 0.091 1 613 58 58 GLY H H 9.146 0.025 1 614 58 58 GLY HA2 H 3.772 0.025 1 615 58 58 GLY HA3 H 4.164 0.025 1 616 58 58 GLY CA C 44.943 0.156 1 617 58 58 GLY N N 118.265 0.091 1 618 59 59 SER H H 8.953 0.025 1 619 59 59 SER HA H 4.567 0.025 1 620 59 59 SER HB2 H 4.099 0.025 1 621 59 59 SER HB3 H 3.977 0.025 1 622 59 59 SER CA C 55.730 0.156 1 623 59 59 SER CB C 61.262 0.156 1 624 59 59 SER N N 122.061 0.091 1 625 60 60 LYS H H 8.164 0.025 1 626 60 60 LYS HA H 4.620 0.025 1 627 60 60 LYS HB2 H 2.121 0.025 1 628 60 60 LYS HB3 H 1.964 0.025 1 629 60 60 LYS HG2 H 1.398 0.025 1 630 60 60 LYS HG3 H 1.575 0.025 1 631 60 60 LYS HE2 H 2.836 0.025 1 632 60 60 LYS HE3 H 2.836 0.025 1 633 60 60 LYS CA C 53.444 0.156 1 634 60 60 LYS CB C 32.144 0.156 1 635 60 60 LYS CG C 22.581 0.156 1 636 60 60 LYS CD C 27.176 0.156 1 637 60 60 LYS CE C 39.661 0.156 1 638 60 60 LYS N N 124.154 0.091 1 639 61 61 GLU H H 8.522 0.025 1 640 61 61 GLU HA H 5.514 0.025 1 641 61 61 GLU HB2 H 1.952 0.025 1 642 61 61 GLU HB3 H 1.952 0.025 1 643 61 61 GLU HG2 H 2.251 0.025 1 644 61 61 GLU HG3 H 2.088 0.025 1 645 61 61 GLU CA C 52.106 0.156 1 646 61 61 GLU CB C 29.540 0.156 1 647 61 61 GLU CG C 33.922 0.156 1 648 61 61 GLU N N 125.701 0.091 1 649 62 62 PHE H H 8.956 0.025 1 650 62 62 PHE HA H 5.046 0.025 1 651 62 62 PHE HB2 H 3.135 0.025 1 652 62 62 PHE HB3 H 3.135 0.025 1 653 62 62 PHE HD1 H 6.809 0.025 1 654 62 62 PHE HD2 H 6.809 0.025 1 655 62 62 PHE HE1 H 6.464 0.025 1 656 62 62 PHE HE2 H 6.464 0.025 1 657 62 62 PHE HZ H 6.439 0.025 1 658 62 62 PHE CA C 53.363 0.156 1 659 62 62 PHE CB C 37.799 0.156 1 660 62 62 PHE CD1 C 130.230 0.156 1 661 62 62 PHE CD2 C 130.232 0.156 1 662 62 62 PHE CE1 C 128.115 0.156 1 663 62 62 PHE CE2 C 128.120 0.156 1 664 62 62 PHE CZ C 127.254 0.156 1 665 62 62 PHE N N 121.360 0.091 1 666 63 63 GLY H H 8.561 0.025 1 667 63 63 GLY HA3 H 3.878 0.025 1 668 63 63 GLY CA C 41.632 0.156 1 669 63 63 GLY N N 107.546 0.091 1 670 63 63 GLY HA2 H 5.145 0.025 1 671 64 64 VAL H H 8.458 0.025 1 672 64 64 VAL HA H 5.020 0.025 1 673 64 64 VAL HB H 1.939 0.025 1 674 64 64 VAL HG1 H 0.781 0.025 1 675 64 64 VAL HG2 H 0.986 0.025 1 676 64 64 VAL CA C 57.030 0.156 1 677 64 64 VAL CB C 34.152 0.156 1 678 64 64 VAL CG1 C 19.159 0.156 1 679 64 64 VAL CG2 C 20.089 0.156 1 680 64 64 VAL N N 115.031 0.091 1 681 65 65 PHE H H 9.475 0.025 1 682 65 65 PHE HA H 5.632 0.025 1 683 65 65 PHE HB2 H 3.025 0.025 1 684 65 65 PHE HB3 H 2.891 0.025 1 685 65 65 PHE HD1 H 7.057 0.025 1 686 65 65 PHE HD2 H 7.057 0.025 1 687 65 65 PHE HE1 H 7.081 0.025 1 688 65 65 PHE HE2 H 7.081 0.025 1 689 65 65 PHE CA C 54.000 0.156 1 690 65 65 PHE CB C 39.295 0.156 1 691 65 65 PHE CD1 C 129.130 0.156 1 692 65 65 PHE CD2 C 129.127 0.156 1 693 65 65 PHE CE1 C 128.960 0.156 1 694 65 65 PHE CE2 C 128.962 0.156 1 695 65 65 PHE N N 122.208 0.091 1 696 66 66 VAL H H 9.340 0.025 1 697 66 66 VAL HA H 5.157 0.025 1 698 66 66 VAL HB H 2.093 0.025 1 699 66 66 VAL HG1 H 1.066 0.025 1 700 66 66 VAL HG2 H 1.043 0.025 1 701 66 66 VAL CA C 58.634 0.156 1 702 66 66 VAL CB C 32.312 0.156 1 703 66 66 VAL CG1 C 18.674 0.156 1 704 66 66 VAL CG2 C 18.353 0.156 1 705 66 66 VAL N N 123.832 0.091 1 706 67 67 THR H H 9.488 0.025 1 707 67 67 THR HB H 4.011 0.025 1 708 67 67 THR HG2 H 1.071 0.025 1 709 67 67 THR CA C 57.150 0.156 1 710 67 67 THR CB C 67.050 0.156 1 711 67 67 THR CG2 C 19.060 0.156 1 712 67 67 THR N N 125.293 0.091 1 713 68 68 ILE H H 9.547 0.025 1 714 68 68 ILE HA H 4.863 0.025 1 715 68 68 ILE HB H 1.983 0.025 1 716 68 68 ILE HG12 H 1.866 0.025 1 717 68 68 ILE HG13 H 1.866 0.025 1 718 68 68 ILE HG2 H 1.149 0.025 1 719 68 68 ILE HD1 H 1.218 0.025 1 720 68 68 ILE CA C 58.233 0.156 1 721 68 68 ILE CB C 39.314 0.156 1 722 68 68 ILE CG1 C 25.753 0.156 1 723 68 68 ILE CG2 C 16.293 0.156 1 724 68 68 ILE CD1 C 13.688 0.156 1 725 68 68 ILE N N 128.624 0.091 1 726 69 69 SER H H 8.994 0.025 1 727 69 69 SER HA H 5.804 0.025 1 728 69 69 SER HB2 H 3.946 0.025 1 729 69 69 SER HB3 H 3.946 0.025 1 730 69 69 SER CA C 53.530 0.156 1 731 69 69 SER CB C 61.921 0.156 1 732 69 69 SER N N 122.023 0.091 1 733 70 70 PHE H H 9.326 0.025 1 734 70 70 PHE HA H 5.377 0.025 1 735 70 70 PHE HB2 H 2.610 0.025 1 736 70 70 PHE HB3 H 2.811 0.025 1 737 70 70 PHE HD1 H 6.518 0.025 1 738 70 70 PHE HD2 H 6.518 0.025 1 739 70 70 PHE HE1 H 6.627 0.025 1 740 70 70 PHE HE2 H 6.721 0.025 1 741 70 70 PHE HZ H 6.605 0.025 1 742 70 70 PHE CA C 53.143 0.156 1 743 70 70 PHE CB C 40.368 0.156 1 744 70 70 PHE CD1 C 130.090 0.156 1 745 70 70 PHE CD2 C 130.090 0.156 1 746 70 70 PHE CE1 C 127.080 0.156 1 747 70 70 PHE CE2 C 127.080 0.156 1 748 70 70 PHE CZ C 121.958 0.156 1 749 70 70 PHE N N 123.800 0.091 1 750 71 71 ASP H H 8.654 0.025 1 751 71 71 ASP HA H 5.099 0.025 1 752 71 71 ASP HB2 H 3.217 0.025 1 753 71 71 ASP HB3 H 2.900 0.025 1 754 71 71 ASP CA C 48.222 0.156 1 755 71 71 ASP CB C 40.845 0.156 1 756 71 71 ASP N N 121.547 0.091 1 757 72 72 PRO HA H 4.365 0.025 1 758 72 72 PRO HB2 H 1.698 0.025 1 759 72 72 PRO HB3 H 1.698 0.025 1 760 72 72 PRO HG2 H 1.695 0.025 1 761 72 72 PRO HG3 H 1.695 0.025 1 762 72 72 PRO HD2 H 3.796 0.025 1 763 72 72 PRO HD3 H 3.796 0.025 1 764 72 72 PRO CA C 61.599 0.156 1 765 72 72 PRO CB C 29.666 0.156 1 766 72 72 PRO CG C 25.003 0.156 1 767 72 72 PRO CD C 47.953 0.156 1 768 73 73 TYR H H 8.400 0.025 1 769 73 73 TYR HA H 4.626 0.025 1 770 73 73 TYR HB2 H 3.274 0.025 1 771 73 73 TYR HB3 H 3.274 0.025 1 772 73 73 TYR HD1 H 7.350 0.025 1 773 73 73 TYR HD2 H 7.350 0.025 1 774 73 73 TYR HE1 H 6.975 0.025 1 775 73 73 TYR HE2 H 6.975 0.025 1 776 73 73 TYR CA C 57.330 0.156 1 777 73 73 TYR CB C 35.580 0.156 1 778 73 73 TYR CD1 C 130.863 0.156 1 779 73 73 TYR CD2 C 130.860 0.156 1 780 73 73 TYR CE1 C 116.066 0.156 1 781 73 73 TYR CE2 C 116.070 0.156 1 782 73 73 TYR N N 118.085 0.091 1 783 74 74 SER H H 8.382 0.025 1 784 74 74 SER HA H 4.506 0.025 1 785 74 74 SER HB2 H 4.158 0.025 1 786 74 74 SER HB3 H 4.018 0.025 1 787 74 74 SER CA C 56.253 0.156 1 788 74 74 SER CB C 62.670 0.156 1 789 74 74 SER N N 113.942 0.091 1 790 75 75 GLN H H 8.569 0.025 1 791 75 75 GLN HA H 4.244 0.025 1 792 75 75 GLN HB2 H 2.474 0.025 1 793 75 75 GLN HB3 H 2.532 0.025 1 794 75 75 GLN HG2 H 2.471 0.025 1 795 75 75 GLN HG3 H 2.312 0.025 1 796 75 75 GLN HE21 H 6.884 0.025 1 797 75 75 GLN HE22 H 7.551 0.025 1 798 75 75 GLN CA C 55.572 0.156 1 799 75 75 GLN CB C 23.623 0.156 1 800 75 75 GLN CG C 32.155 0.156 1 801 75 75 GLN N N 115.717 0.091 1 802 75 75 GLN NE2 N 112.541 0.091 1 803 76 76 LYS H H 7.850 0.025 1 804 76 76 LYS HA H 4.444 0.025 1 805 76 76 LYS HB2 H 1.862 0.025 1 806 76 76 LYS HB3 H 1.862 0.025 1 807 76 76 LYS HG2 H 1.478 0.025 1 808 76 76 LYS HG3 H 1.553 0.025 1 809 76 76 LYS HD2 H 1.815 0.025 1 810 76 76 LYS HD3 H 1.815 0.025 1 811 76 76 LYS CA C 54.013 0.156 1 812 76 76 LYS CB C 31.375 0.156 1 813 76 76 LYS CG C 22.517 0.156 1 814 76 76 LYS CD C 26.873 0.156 1 815 76 76 LYS N N 119.205 0.091 1 816 77 77 VAL H H 8.735 0.025 1 817 77 77 VAL HA H 4.004 0.025 1 818 77 77 VAL HB H 2.175 0.025 1 819 77 77 VAL HG1 H 1.067 0.025 1 820 77 77 VAL HG2 H 1.302 0.025 1 821 77 77 VAL CA C 61.558 0.156 1 822 77 77 VAL CB C 30.401 0.156 1 823 77 77 VAL CG1 C 19.366 0.156 1 824 77 77 VAL CG2 C 20.842 0.156 1 825 77 77 VAL N N 125.587 0.091 1 826 78 78 ASN H H 9.528 0.025 1 827 78 78 ASN HA H 4.950 0.025 1 828 78 78 ASN HB2 H 2.692 0.025 1 829 78 78 ASN HB3 H 2.850 0.025 1 830 78 78 ASN HD21 H 7.022 0.025 1 831 78 78 ASN HD22 H 7.649 0.025 1 832 78 78 ASN CA C 51.577 0.156 1 833 78 78 ASN CB C 37.361 0.156 1 834 78 78 ASN N N 126.604 0.091 1 835 78 78 ASN ND2 N 111.863 0.091 1 836 79 79 LYS H H 7.822 0.025 1 837 79 79 LYS HA H 4.618 0.025 1 838 79 79 LYS HB2 H 1.875 0.025 1 839 79 79 LYS HB3 H 1.875 0.025 1 840 79 79 LYS HG2 H 1.396 0.025 1 841 79 79 LYS HG3 H 1.396 0.025 1 842 79 79 LYS CA C 53.572 0.156 1 843 79 79 LYS CB C 33.529 0.156 1 844 79 79 LYS CG C 22.433 0.156 1 845 79 79 LYS N N 118.463 0.091 1 846 80 80 ILE H H 8.447 0.025 1 847 80 80 ILE HA H 5.071 0.025 1 848 80 80 ILE HB H 1.748 0.025 1 849 80 80 ILE HG12 H 1.680 0.025 1 850 80 80 ILE HG13 H 1.095 0.025 1 851 80 80 ILE HG2 H 0.843 0.025 1 852 80 80 ILE HD1 H 0.929 0.025 1 853 80 80 ILE CA C 57.696 0.156 1 854 80 80 ILE CB C 38.260 0.156 1 855 80 80 ILE CG1 C 25.718 0.156 1 856 80 80 ILE CG2 C 15.063 0.156 1 857 80 80 ILE CD1 C 11.777 0.156 1 858 80 80 ILE N N 123.294 0.091 1 859 81 81 ALA H H 9.069 0.025 1 860 81 81 ALA HA H 5.036 0.025 1 861 81 81 ALA HB H 1.500 0.025 1 862 81 81 ALA CA C 48.222 0.156 1 863 81 81 ALA CB C 20.074 0.156 1 864 81 81 ALA N N 130.466 0.091 1 865 82 82 ILE H H 8.718 0.025 1 866 82 82 ILE HA H 5.242 0.025 1 867 82 82 ILE HB H 1.885 0.025 1 868 82 82 ILE HG12 H 1.703 0.025 1 869 82 82 ILE HG13 H 1.202 0.025 1 870 82 82 ILE HG2 H 1.046 0.025 1 871 82 82 ILE HD1 H 0.908 0.025 1 872 82 82 ILE CA C 57.675 0.156 1 873 82 82 ILE CB C 37.792 0.156 1 874 82 82 ILE CG1 C 26.041 0.156 1 875 82 82 ILE CG2 C 14.841 0.156 1 876 82 82 ILE CD1 C 11.601 0.156 1 877 82 82 ILE N N 122.249 0.091 1 878 83 83 LEU H H 9.126 0.025 1 879 83 83 LEU HA H 4.954 0.025 1 880 83 83 LEU HB2 H 1.908 0.025 1 881 83 83 LEU HB3 H 1.698 0.025 1 882 83 83 LEU HG H 1.731 0.025 1 883 83 83 LEU HD1 H 0.967 0.025 1 884 83 83 LEU HD2 H 1.034 0.025 1 885 83 83 LEU CA C 51.332 0.156 1 886 83 83 LEU CB C 43.475 0.156 1 887 83 83 LEU CG C 24.894 0.156 1 888 83 83 LEU CD1 C 23.007 0.156 1 889 83 83 LEU CD2 C 22.193 0.156 1 890 83 83 LEU N N 129.605 0.091 1 891 84 84 GLU H H 8.970 0.025 1 892 84 84 GLU HA H 4.712 0.025 1 893 84 84 GLU HB2 H 2.138 0.025 1 894 84 84 GLU HB3 H 2.138 0.025 1 895 84 84 GLU HG2 H 2.441 0.025 1 896 84 84 GLU HG3 H 2.512 0.025 1 897 84 84 GLU CA C 54.390 0.156 1 898 84 84 GLU CB C 28.122 0.156 1 899 84 84 GLU CG C 34.393 0.156 1 900 84 84 GLU N N 125.594 0.091 1 901 85 85 GLU H H 8.396 0.025 1 902 85 85 GLU HA H 4.429 0.025 1 903 85 85 GLU HB2 H 2.071 0.025 1 904 85 85 GLU HB3 H 1.866 0.025 1 905 85 85 GLU HG2 H 2.220 0.025 1 906 85 85 GLU HG3 H 2.287 0.025 1 907 85 85 GLU CA C 53.896 0.156 1 908 85 85 GLU CB C 28.642 0.156 1 909 85 85 GLU CG C 33.637 0.156 1 910 85 85 GLU N N 123.904 0.091 1 911 86 86 TYR H H 8.412 0.025 1 912 86 86 TYR HA H 4.721 0.025 1 913 86 86 TYR HB2 H 3.004 0.025 1 914 86 86 TYR HB3 H 3.145 0.025 1 915 86 86 TYR HD1 H 7.180 0.025 1 916 86 86 TYR HD2 H 7.180 0.025 1 917 86 86 TYR HE1 H 6.838 0.025 1 918 86 86 TYR HE2 H 6.838 0.025 1 919 86 86 TYR CA C 53.909 0.156 1 920 86 86 TYR CB C 36.596 0.156 1 921 86 86 TYR CD1 C 130.767 0.156 1 922 86 86 TYR CD2 C 130.771 0.156 1 923 86 86 TYR CE1 C 116.062 0.156 1 924 86 86 TYR CE2 C 116.066 0.156 1 925 86 86 TYR N N 123.323 0.091 1 926 87 87 GLN H H 7.921 0.025 1 927 87 87 GLN HA H 4.230 0.025 1 928 87 87 GLN HB2 H 1.983 0.025 1 929 87 87 GLN HB3 H 2.141 0.025 1 930 87 87 GLN HG2 H 2.310 0.025 1 931 87 87 GLN HG3 H 2.310 0.025 1 932 87 87 GLN HE21 H 7.542 0.025 1 933 87 87 GLN HE22 H 6.814 0.025 1 934 87 87 GLN CA C 54.780 0.156 1 935 87 87 GLN CB C 28.452 0.156 1 936 87 87 GLN CG C 31.835 0.156 1 937 87 87 GLN N N 126.221 0.091 1 938 87 87 GLN NE2 N 111.789 0.091 1 stop_ save_